기본 정보
- CAS
639520-46-0- 표준 SMILES
CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCO[C@H]4CC[C@@]5(C)[C@@H](C4)C[C@@H](O)[C@@H]4[C@@H]5C[C@H](O)[C@]5(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]45)cc3)C[C@@]21C- InChIKey
LEUWECPXLBIBOF-NZWIZOFBSA-N- 분자식
- C54H75NO7
- 평균 분자량
- 850.2 g/mol
- 단동위원소 질량
- 849.55435373
이름 및 식별자
- 우선 이름
- A-348441
- IUPAC
- (4R)-4-[(3S,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-3-[2-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]ethoxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
이름 및 동의어
A-3484417Q26YN85LO639520-46-0RefChem:108363CHEMBL219684UNII-7Q26YN85LOSCHEMBL699533BDBM50195155KB-3305KB-003305(3.BETA.,5.BETA.,7.ALPHA.,12.ALPHA.)-7,12-DIHYDROXY-3-(2-((4-((11.BETA.,17.BETA.)-17-HYDROXY-3-OXO-17-(1-PROPYN-1-YL)ESTRA-4,9-DIEN-11-YL)PHENYL)METHYLAMINO)ETHOXY)CHOLAN-24-OIC ACID(4R)-4-((3S,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-DIHYDROXY-3-(2-(4-((8S,11R,13S,14S,17S)-17-HYDROXY-13-METHYL-3-OXO-17-PROP-1-YNYL-1,2,6,7,8,11,12,14,15,16-DECAHYDROCYCLOPENTA(A)PHENANTHREN-11-YL)-N-METHYL-ANILINO)ETHOXY)-10,13-DIMETHYL-2,3,4,5,6,7,8,9,11,12,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA(A)PHENANTHREN-17-YL)PENTANOIC ACID
이름 더 보기
(4R)-4-[(3S,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-Dihydroxy-3-[2-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]ethoxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acidCHOLAN-24-OIC ACID, 7,12-DIHYDROXY-3-(2-((4-((11.BETA.,17.BETA.)-17-HYDROXY-3-OXO-17-(1-PROPYN-1-YL)ESTRA-4,9-DIEN-11-YL)PHENYL)METHYLAMINO)ETHOXY)-, (3.BETA.,5.BETA.,7.ALPHA.,12.ALPHA.)-
물성
구조 계산 물성
- XLogP
- 7.7
- 극성 표면적
- 128 Ų
- 수소 결합 공여자 수
- 4
- 수소 결합 수용자 수
- 8
- 회전 가능 결합 수
- 11
- 무거운 원자 수
- 62
- 형식 전하
- 0
- 복잡도
- 1,870
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